Revision 1290 - Directory Listing - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (16 years, 7 months ago) by cli2
Diff to previous 1277

Inversion fixes and amber mostly working

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1274 - Directory Listing - [select for diffs]
Modified Thu Jul 3 12:45:30 2008 UTC (16 years, 10 months ago) by gezelter
Diff to previous 1269

Cleaning up oopseformat and adding inversion terms

Adding infrastructure for Amber force field.

Revision 1210 - Directory Listing - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (17 years, 3 months ago) by gezelter
Diff to previous 1021

Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

starting change of file formats

Revision 1020 - Directory Listing - [select for diffs]
Added Wed Aug 2 18:06:18 2006 UTC (18 years, 9 months ago) by gezelter

Changing atom2mdin into atom2md to reflect new unified file format